NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
652271 |
7k7a   |
30799 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_7k7a
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 51
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 15
_Stereo_assign_list.Total_e_low_states 0.732
_Stereo_assign_list.Total_e_high_states 60.648
_Stereo_assign_list.Crit_abs_e_diff 0.100
_Stereo_assign_list.Crit_rel_e_diff 0.000
_Stereo_assign_list.Crit_mdls_favor_pct 75.0
_Stereo_assign_list.Crit_sing_mdl_viol 1.000
_Stereo_assign_list.Crit_multi_mdl_viol 0.500
_Stereo_assign_list.Crit_multi_mdl_pct 50.0
_Stereo_assign_list.Details
;
Description of the tags in this list:
* 1 * NMR-STAR 3 administrative tag
* 2 * NMR-STAR 3 administrative tag
* 3 * NMR-STAR 3 administrative tag
* 4 * Number of triplets (atom-group pair and pseudo)
* 5 * Number of triplets that were swapped
* 6 * Percentage of triplets that were swapped
* 7 * Number of deassigned triplets
* 8 * Percentage of deassigned triplets
* 9 * Number of models in ensemble
* 10 * Energy of the states with the lower energies summed for all triplets (Ang.**2)
* 11 * Energy of the states with the higher energies summed for all triplets (Ang.**2)
* 12 * Item 9-8
* 13 * Criterium for swapping assignment on the absolute energy difference (Ang.**2)
* 14 * Criterium for swapping assignment on the relative energy difference (Ang.**2)
* 15 * Criterium for swapping assignment on the percentage of models favoring a swap
* 16 * Criterium for deassignment on a single model violation (Ang.)
* 17 * Criterium for deassignment on a multiple model violation (Ang.)
* 18 * Criterium for deassignment on a percentage of models
* 19 * this tag
Description of the tags in the table below:
* 1 * Chain identifier (can be absent if none defined)
* 2 * Residue number
* 3 * Residue name
* 4 * Name of pseudoatom representing the triplet
* 5 * Ordinal number of assignment (1 is assigned first)
* 6 * 'yes' if assignment state is swapped with respect to restraint file
* 7 * Percentage of models in which the assignment with the lowest
overall energy is favoured
* 8 * Percentage of difference between lowest and highest overall energy
with respect to the highest overall energy
* 9 * Difference between lowest and highest overall energy
* 10 * Energy of the highest overall energy state (Ang.**2)
* 11 * Energy of the lowest overall energy state (Ang.**2)
* 12 * Number of restraints involved with the triplet. The highest ranking
triplet on this number, is assigned first
* 13 * Number of restraints involved with the triplet that are ambiguous
besides the ambiguity from this triplet
* 14 * 'yes' if restraints included in this triplet are deassigned
* 15 * Maximum unaveraged violation before deassignment (Ang.)
* 16 * Number of violated restraints above threshold for a single model
before deassignment (given by Single_mdl_crit_count)
* 17 * Number of violated restraints above threshold for a multiple models
before deassignment (given by Multi_mdl_crit_count)
* 18 * NMR-STAR 3.0 administrative tag
* 19 * NMR-STAR 3.0 administrative tag
;
loop_
_Stereo_assign.Entity_assembly_ID
_Stereo_assign.Comp_index_ID
_Stereo_assign.Comp_ID
_Stereo_assign.Pseudo_Atom_ID
_Stereo_assign.Num
_Stereo_assign.Swapped
_Stereo_assign.Models_favoring_pct
_Stereo_assign.Energy_difference_pct
_Stereo_assign.Energy_difference
_Stereo_assign.Energy_high_state
_Stereo_assign.Energy_low_state
_Stereo_assign.Constraint_count
_Stereo_assign.Constraint_ambi_count
_Stereo_assign.Deassigned
_Stereo_assign.Violation_max
_Stereo_assign.Single_mdl_crit_count
_Stereo_assign.Multi_mdl_crit_count
1 5 LEU QB 51 no 100.0 0.0 0.000 0.047 0.047 2 0 no 0.489 0 0
1 6 LEU QB 50 no 100.0 0.0 0.000 0.010 0.010 2 0 no 0.180 0 0
1 8 LEU QB 12 no 0.0 0.0 0.000 0.010 0.010 4 0 no 0.135 0 0
1 8 LEU QD 21 no 60.0 99.7 0.118 0.118 0.000 3 0 no 0.058 0 0
1 9 VAL QG 11 no 100.0 99.5 5.150 5.174 0.024 4 0 no 0.179 0 0
1 12 PHE QB 49 no 100.0 0.0 0.000 0.011 0.011 2 0 no 0.170 0 0
1 14 LEU QD 3 no 100.0 99.8 4.277 4.287 0.010 7 0 no 0.118 0 0
1 16 LEU QB 48 no 100.0 0.0 0.000 0.099 0.099 2 0 no 0.497 0 0
1 16 LEU QD 20 no 100.0 99.9 3.219 3.222 0.003 3 0 no 0.157 0 0
1 17 LEU QB 47 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 17 LEU QD 46 no 100.0 99.9 3.581 3.584 0.003 2 0 no 0.152 0 0
1 20 LEU QB 45 no 100.0 0.0 0.000 0.013 0.013 2 0 no 0.180 0 0
1 20 LEU QD 19 no 100.0 100.0 1.680 1.681 0.001 3 0 no 0.053 0 0
1 24 LEU QB 44 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.041 0 0
1 24 LEU QD 10 no 100.0 100.0 3.213 3.214 0.000 4 0 no 0.061 0 0
1 26 TYR QB 43 no 100.0 100.0 0.001 0.001 0.000 2 0 no 0.050 0 0
1 28 TYR QB 42 no 0.0 0.0 0.000 0.052 0.052 2 0 no 0.881 0 1
2 5 LEU QB 41 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 6 LEU QB 40 no 100.0 0.0 0.000 0.019 0.019 2 0 no 0.232 0 0
2 8 LEU QB 9 no 100.0 0.0 0.000 0.009 0.009 4 0 no 0.147 0 0
2 8 LEU QD 18 no 53.3 99.8 0.088 0.088 0.000 3 0 no 0.040 0 0
2 9 VAL QG 8 no 100.0 99.6 4.994 5.013 0.019 4 0 no 0.181 0 0
2 12 PHE QB 39 no 100.0 0.0 0.000 0.016 0.016 2 0 no 0.193 0 0
2 14 LEU QD 2 no 100.0 99.7 4.459 4.471 0.013 7 0 no 0.126 0 0
2 16 LEU QB 38 no 100.0 0.0 0.000 0.117 0.117 2 0 no 0.507 0 1
2 16 LEU QD 17 no 100.0 99.8 1.660 1.663 0.003 3 0 no 0.113 0 0
2 17 LEU QB 37 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 17 LEU QD 36 no 93.3 99.9 3.355 3.359 0.004 2 0 no 0.159 0 0
2 20 LEU QB 35 no 0.0 0.0 0.000 0.015 0.015 2 0 no 0.176 0 0
2 20 LEU QD 16 no 100.0 99.9 1.139 1.140 0.001 3 0 no 0.074 0 0
2 24 LEU QB 34 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 24 LEU QD 7 no 100.0 100.0 3.618 3.619 0.001 4 0 no 0.075 0 0
2 26 TYR QB 33 no 100.0 100.0 0.000 0.000 0.000 2 0 no 0.023 0 0
2 28 TYR QB 32 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.024 0 0
3 5 LEU QB 31 no 0.0 0.0 0.000 0.036 0.036 2 0 no 0.521 0 1
3 6 LEU QB 30 no 100.0 0.0 0.000 0.009 0.009 2 0 no 0.225 0 0
3 8 LEU QB 6 no 0.0 0.0 0.000 0.004 0.004 4 0 no 0.141 0 0
3 8 LEU QD 15 no 93.3 100.0 0.227 0.227 0.000 3 0 no 0.031 0 0
3 9 VAL QG 5 no 100.0 99.6 5.013 5.036 0.022 4 0 no 0.164 0 0
3 12 PHE QB 29 no 100.0 0.0 0.000 0.016 0.016 2 0 no 0.168 0 0
3 14 LEU QD 1 no 100.0 99.8 4.219 4.229 0.010 7 0 no 0.122 0 0
3 16 LEU QB 28 no 100.0 0.0 0.000 0.114 0.114 2 0 no 0.509 0 1
3 16 LEU QD 14 no 100.0 99.9 2.375 2.376 0.002 3 0 no 0.108 0 0
3 17 LEU QB 27 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
3 17 LEU QD 26 no 100.0 100.0 3.058 3.059 0.001 2 0 no 0.063 0 0
3 20 LEU QB 25 no 100.0 0.0 0.000 0.013 0.013 2 0 no 0.176 0 0
3 20 LEU QD 13 no 100.0 99.9 1.531 1.532 0.001 3 0 no 0.088 0 0
3 24 LEU QB 24 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
3 24 LEU QD 4 no 100.0 100.0 2.941 2.941 0.000 4 0 no 0.080 0 0
3 26 TYR QB 23 no 100.0 100.0 0.000 0.000 0.000 2 0 no 0.029 0 0
3 28 TYR QB 22 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.072 0 0
stop_
save_
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